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	hartrees
Energy at 0K	-656.612284
Energy at 298.15K	-656.622273
Nuclear repulsion energy	303.304435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3881	3503	64.01
2	A	3872	3494	7.67
3	A	3848	3474	77.44
4	A	3836	3462	9.86
5	A	3761	3395	1.37
6	A	3738	3374	3.59
7	A	1850	1670	92.53
8	A	1839	1660	39.89
9	A	1735	1566	146.55
10	A	1683	1520	132.67
11	A	1510	1363	117.88
12	A	1440	1300	1.23
13	A	1425	1286	1.09
14	A	1405	1268	133.57
15	A	1291	1165	94.19
16	A	1197	1081	68.09
17	A	1042	941	185.07
18	A	915	826	210.02
19	A	827	746	28.32
20	A	728	657	40.69
21	A	676	610	46.12
22	A	636	574	1.90
23	A	570	515	105.41
24	A	512	462	2.08
25	A	354	319	87.03
26	A	314	284	7.61
27	A	264	238	7.55
28	A	209	188	53.84
29	A	168	152	10.63
30	A	79	72	12.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	-0.194	-0.001
S2	-1.227	-1.342	0.000
N3	-0.148	1.132	-0.002
N4	-1.386	1.740	0.001
N5	1.283	-0.612	-0.002
N6	2.354	0.268	0.001
H7	2.912	0.137	0.821
H8	2.915	0.139	-0.816
H9	-1.507	2.289	0.825
H10	-1.507	2.293	-0.821
H11	0.684	1.679	-0.000
H12	1.425	-1.596	0.001

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6790	1.3345	2.3788	1.3507	2.4004	3.0453	3.0469	3.0190	3.0210	1.9953	1.9996
S2	1.6790		2.6994	3.0867	2.6143	3.9263	4.4713	4.4744	3.7341	3.7374	3.5752	2.6642
N3	1.3345	2.6994		1.3791	2.2556	2.6467	3.3208	3.3214	1.9667	1.9665	0.9957	3.1485
N4	2.3788	3.0867	1.3791		3.5571	4.0188	4.6595	4.6613	0.9976	0.9976	2.0704	4.3620
N5	1.3507	2.6143	2.2556	3.5571		1.3857	1.9725	1.9723	4.1084	4.1101	2.3679	0.9941
N6	2.4004	3.9263	2.6467	4.0188	1.3857		0.9999	0.9998	4.4345	4.4367	2.1864	2.0820
H7	3.0453	4.4713	3.3208	4.6595	1.9725	0.9999		1.6365	4.9145	5.1837	2.8312	2.4258
H8	3.0469	4.4744	3.3214	4.6613	1.9723	0.9998	1.6365		5.1833	4.9191	2.8313	2.4284
H9	3.0190	3.7341	1.9667	0.9976	4.1084	4.4345	4.9145	5.1833		1.6459	2.4189	4.9358
H10	3.0210	3.7374	1.9665	0.9976	4.1101	4.4367	5.1837	4.9191	1.6459		2.4190	4.9391
H11	1.9953	3.5752	0.9957	2.0704	2.3679	2.1864	2.8312	2.8313	2.4189	2.4190		3.3576
H12	1.9996	2.6642	3.1485	4.3620	0.9941	2.0820	2.4258	2.4284	4.9358	4.9391	3.3576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.464	C1	N3	H11	117.053
C1	N5	N6	122.613	C1	N5	H12	116.199
S2	C1	N3	126.837	S2	C1	N5	118.886
N3	C1	N5	114.277	N3	N4	H9	110.656
N3	N4	H10	110.637	N4	N3	H11	120.483
N5	N6	H7	110.514	N5	N6	H8	110.493
N6	N5	H12	121.186	H7	N6	H8	109.840
H9	N4	H10	111.169

All results from a given calculation for CH₆N₄S (Carbonothioic dihydrazide)

using model chemistry: HF/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	CHELPG
1	C	0.514	0.083
2	S	-0.359	-0.492
3	N	-0.539	0.309
4	N	-0.440	-0.909
5	N	-0.517	-0.022
6	N	-0.512	-0.756
7	H	0.301	0.361
8	H	0.302	0.360
9	H	0.290	0.385
10	H	0.290	0.384
11	H	0.334	0.095
12	H	0.335	0.202

	x	y	z	Total
	6.193	4.378	0.015	7.584
CHELPG
AIM
ESP

	x	y	z
x	9.533	1.056	-0.002
y	1.056	8.626	-0.002
z	-0.002	-0.002	4.774

<r²>	217.749
(<r²>)^1/2	14.756

All results from a given calculation for CH6N4S (Carbonothioic dihydrazide)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for CH₆N₄S (Carbonothioic dihydrazide)